(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpiperidine-4-carboxylate

C19H25N3O5S — CID 47083385

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpiperidine-4-carboxylate
SMILESCCCS(=O)(=O)N1CCC(C(=O)OCc2cc(=O)n3cc(C)ccc3n2)CC1
InChIInChI=1S/C19H25N3O5S/c1-3-10-28(25,26)21-8-6-15(7-9-21)19(24)27-13-16-11-18(23)22-12-14(2)4-5-17(22)20-16/h4-5,11-12,15H,3,6-10,13H2,1-2H3
InChIKeyUMGIZJVJEGPMSP-UHFFFAOYSA-N
MW407.49 g/mol
LogP1.50
Rot. Bonds6

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpiperidine-4-carboxylate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpiperidine-4-carboxylate (PubChem CID 47083385) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpiperidine-4-carboxylate
PubChem CID47083385
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpiperidine-4-carboxylate
SMILESCCCS(=O)(=O)N1CCC(C(=O)OCc2cc(=O)n3cc(C)ccc3n2)CC1
InChIInChI=1S/C19H25N3O5S/c1-3-10-28(25,26)21-8-6-15(7-9-21)19(24)27-13-16-11-18(23)22-12-14(2)4-5-17(22)20-16/h4-5,11-12,15H,3,6-10,13H2,1-2H3
InChIKeyUMGIZJVJEGPMSP-UHFFFAOYSA-N
XLogP1.50
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl cyclobutanecarboxylate
CID 7542435
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (1S)-cyclohex-3-ene-1-carboxylate
CID 8608371
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-methylsulfonylpiperidine-4-carboxylate
CID 16605331
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl cyclopropanecarboxylate
CID 7863227
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601907
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3R)-3-cyclopropylbutanoate
CID 95234068
1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 7569458
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S)-1-(4-fluorobenzoyl)piperidine-3-carboxylate
CID 51482978
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 8521234
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8531222
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate
CID 51481384
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 167872199

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpiperidine-4-carboxylate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpiperidine-4-carboxylate (CID 47083385) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpiperidine-4-carboxylate is CCCS(=O)(=O)N1CCC(C(=O)OCc2cc(=O)n3cc(C)ccc3n2)CC1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpiperidine-4-carboxylate?
The InChIKey is UMGIZJVJEGPMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-3-10-28(25,26)21-8-6-15(7-9-21)19(24)27-13-16-11-18(23)22-12-14(2)4-5-17(22)20-16/h4-5,11-12,15H,3,6-10,13H2,1-2H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpiperidine-4-carboxylate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpiperidine-4-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 47083385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).